N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide

C24H23ClN4OS — CID 118728616

IUPACN-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-16(30)29-19-5-2-17(3-6-19)24-9-7-20(31-24)15-26-12-13-28-22-10-11-27-23-14-18(25)4-8-21(22)23/h2-11,14,26H,12-13,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyQIJAVYCUPMLPGT-UHFFFAOYSA-N
MW451.00 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide

N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide (PubChem CID 118728616) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide
PubChem CID118728616
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC NameN-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C24H23ClN4OS/c1-16(30)29-19-5-2-17(3-6-19)24-9-7-20(31-24)15-26-12-13-28-22-10-11-27-23-14-18(25)4-8-21(22)23/h2-11,14,26H,12-13,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyQIJAVYCUPMLPGT-UHFFFAOYSA-N
XLogP5.78
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide (CID 118728616) is N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide?
The InChIKey is QIJAVYCUPMLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-16(30)29-19-5-2-17(3-6-19)24-9-7-20(31-24)15-26-12-13-28-22-10-11-27-23-14-18(25)4-8-21(22)23/h2-11,14,26H,12-13,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide?
N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide has a molecular weight of 451.00 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]phenyl]acetamide is sourced from PubChem (CID 118728616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).